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NCID-ZINC05766764

 MMsINC code: MMs02496989
Type: Neutral
Formula: C10H14N2O7
SMILES:   O1C(C(O)CO)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H14N2O7/c13-3-4(14)8-6(16)7(17)9(19-8)12-2-1-5(15)11-10(12)18/h1-2,4,6-9,13-14,16-17H,3H2,(H,11,15,18)/t4-,6+,7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.229 g/mol  logS: 0.33089  SlogP: -3.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1228  Sterimol/B1: 2.46158  Sterimol/B2: 2.82803  Sterimol/B3: 3.99299
  Sterimol/B4: 6.2488  Sterimol/L: 13.1263 
 
 Surface and Volume Properties
  Accessible surface: 435.227  Positive charged surface: 295.063  Negative charged surface: 140.164  Volume: 221.5
  Hydrophobic surface: 177.471  Hydrophilic surface: 257.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.